(3aR,6aR)-2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 581673
• Molecular Formular: C13H21N5O4S
• Molecular Mass: 343.40194
• Monoisotopic Mass: 343.13142518
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc(nn1C)C)C(=O)O
• Canonical SMILES: Cc1nn(c(n1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)C
• InChI: InChI=1S/C13H21N5O4S/c1-9-14-11(16(2)15-9)6-17-4-10-5-18(23(3,21)22)8-13(10,7-17)12(19)20/h10H,4-8H2,1-3H3,(H,19,20)/t10-,13-/m1/s1
• InChIKey: NMPWDXSJIQQIRC-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7279546
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.260335
• LogD (pH = 7.4): -4.7326746
• Log P: -4.248646
• Molar Refractivity: 94.1714 cm^3
• Polarizability: 32.428894 Å^3
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.56
• LOG S: -4.61
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 3